An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution
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Author list: Kritayakornupong C., Vchirawongkwin V., Rode B.M.
Publisher: Wiley
Publication year: 2010
Journal: Journal of Computational Chemistry (0192-8651)
Volume number: 31
Issue number: 8
Start page: 1785
End page: 1792
Number of pages: 8
ISSN: 0192-8651
eISSN: 1096-987X
Languages: English-Great Britain (EN-GB)
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Abstract
An ab initio quantum mechanical charge field (QMCF) molecular dynamics simulation has been performed to study the structural and dynamical properties of a dilute aqueous HCl solution. The solute molecule HCl and its surrounding water molecules were treated at Hartree-Fock level in conjunction with Dunning double-ζ plus polarization function basis sets. The simulation predicts an average H-Cl bond distance of 1.28 Å, which is in good, agreement with the experimental value. The HHCl...Hw and Cl HCl...HW distances of 1.84 and 3.51 Å were found for the first hydration shell, At the hydrogen site of HCl, a single water molecule is the most preferred coordination, whereas an average coordination number of 12 water molecules of the full first shell was observed for the chloride site. The hydrogen bonding at the hydrogen site of HCl is weakened by proton transfer reactions and an associated lability of ligand binding. Two proton transfer processes were observed in the QMCF MD simulation, demonstrating acid dissociation of HCl. A. weak structure-making/breaking effect of HCl in water is recognized from the mean residence times of 2.1 and. 0.8 ps for ligands in the neighborhood of Cl and H sites of HCl, respectively. © 2009 Wiley Periodicals, Inc.
Keywords
Acid dissociation, Dynamical properties, Hydrogen bond, Hydrogen chloride, Proton transfer, QMCF
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